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Fix autograd for ASE calculator (#123)
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FROM zasdfgbnm/pytorch-master | ||
RUN pacman -Sy --noconfirm python-sphinx python2-sphinx python-tqdm python2-tqdm python2-matplotlib python-matplotlib python-pillow python2-pillow flake8 | ||
RUN pip install tensorboardX sphinx-gallery && pip2 install tensorboardX sphinx-gallery | ||
RUN pip install tensorboardX sphinx-gallery ase && pip2 install tensorboardX sphinx-gallery ase | ||
COPY . /torchani | ||
RUN cd torchani && pip install . | ||
RUN cd torchani && pip2 install . |
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